5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 790434
• Molecular Formular: C18H15Cl2N3O3
• Molecular Mass: 392.236
• Monoisotopic Mass: 391.04904672
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H15Cl2N3O3/c19-12-3-1-10(7-13(12)20)16-9-23(5-6-26-16)17(24)11-2-4-14-15(8-11)22-18(25)21-14/h1-4,7-8,16H,5-6,9H2,(H2,21,22,25)
• InChIKey: WOJFHKOBUZCRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.510733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2172308
• LogD (pH = 7.4): 3.2172277
• Log P: 3.2172308
• Molar Refractivity: 101.8335 cm^3
• Polarizability: 37.38474 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.86
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 2